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304672-01-3 molecular structure
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sodium hydrate propane-1-sulfonate

ChemBase ID: 134129
Molecular Formular: C3H9NaO4S
Molecular Mass: 164.15593
Monoisotopic Mass: 164.01192405
SMILES and InChIs

SMILES:
CCCS(=O)(=O)[O-].O.[Na+]
Canonical SMILES:
CCCS(=O)(=O)[O-].O.[Na+]
InChI:
InChI=1S/C3H8O3S.Na.H2O/c1-2-3-7(4,5)6;;/h2-3H2,1H3,(H,4,5,6);;1H2/q;+1;/p-1
InChIKey:
QBQVXXQXZXDEHE-UHFFFAOYSA-M

Cite this record

CBID:134129 http://www.chembase.cn/molecule-134129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium hydrate propane-1-sulfonate
IUPAC Traditional name
sodium hydrate propane-1-sulfonate
Synonyms
Sodium 1-propanesulfonate monohydrate
1-Propanesulfonic acid sodium salt monohydrate
1-丙烷磺酸 钠盐 一水合物
丙烷磺酸钠 一水合物
CAS Number
304672-01-3
MDL Number
MFCD00167033
Beilstein Number
3714817
PubChem SID
24862040
24887901
162228406
PubChem CID
23664778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23664778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0590653  H Acceptors
H Donor LogD (pH = 5.5) -2.3052244 
LogD (pH = 7.4) -2.3052526  Log P 0.071146 
Molar Refractivity 24.8062 cm3 Polarizability 10.888813 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Melting Point
250 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λ: 210 nm Amax: 0.1 expand Show data source
λ: 220 nm Amax: 0.06 expand Show data source
λ: 230 nm Amax: 0.04 expand Show data source
λ: 260 nm Amax: 0.02 expand Show data source
λ: 500 nm Amax: 0.02 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
≥99% expand Show data source
≥99.0% (T) expand Show data source
99% expand Show data source
Grade
for ion pair chromatography expand Show data source
Ion-Pair reagent expand Show data source
puriss. expand Show data source
purum expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
corresponds to standard for RP gradient test expand Show data source
Description
anionic expand Show data source
λ
10 % in H2O expand Show data source
Linear Formula
CH3CH2CH2SO3Na · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 358959 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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